2-ethoxy-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine

C9H17N3OS3 — CID 115383243

IUPAC2-ethoxy-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine
SMILESCCOC(CN)CCSc1nnc(SC)s1
InChIInChI=1S/C9H17N3OS3/c1-3-13-7(6-10)4-5-15-9-12-11-8(14-2)16-9/h7H,3-6,10H2,1-2H3
InChIKeyNOTPFMLGPONJMD-UHFFFAOYSA-N
MW279.46 g/mol
LogP2.11
Rot. Bonds8

About 2-ethoxy-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine

2-ethoxy-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine (PubChem CID 115383243) has the molecular formula C9H17N3OS3 and a molecular weight of 279.46 g/mol. Its IUPAC name is 2-ethoxy-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine.

Molecular Properties

Compound Name2-ethoxy-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine
PubChem CID115383243
Molecular FormulaC9H17N3OS3
Molecular Weight279.46 g/mol
Exact Mass279.05
IUPAC Name2-ethoxy-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine
SMILESCCOC(CN)CCSc1nnc(SC)s1
InChIInChI=1S/C9H17N3OS3/c1-3-13-7(6-10)4-5-15-9-12-11-8(14-2)16-9/h7H,3-6,10H2,1-2H3
InChIKeyNOTPFMLGPONJMD-UHFFFAOYSA-N
XLogP2.11
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.46
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine?
The IUPAC name of 2-ethoxy-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine (CID 115383243) is 2-ethoxy-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine.
What is the SMILES notation for 2-ethoxy-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine?
The canonical SMILES for 2-ethoxy-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine is CCOC(CN)CCSc1nnc(SC)s1.
What is the InChIKey of 2-ethoxy-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine?
The InChIKey is NOTPFMLGPONJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS3/c1-3-13-7(6-10)4-5-15-9-12-11-8(14-2)16-9/h7H,3-6,10H2,1-2H3.
What are the key properties of 2-ethoxy-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine?
2-ethoxy-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine has a molecular weight of 279.46 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine is sourced from PubChem (CID 115383243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).